8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride

C55H70Cl2OZr — CID 174145453

IUPAC8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1[cH-]c2cc3c(c(-c4ccc(C(C)(C)C)cc4)c2c1CCCCCCOC(C)(C)C)CCC3.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C33H45O.C22H25.2ClH.Zr/c1-23-21-26-22-25-13-12-15-29(25)30(24-16-18-27(19-17-24)32(2,3)4)31(26)28(23)14-10-8-9-11-20-34-33(5,6)7;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;/h16-19,21-22H,8-15,20H2,1-7H3;6-15H,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCKGYLRKDWTYHAX-UHFFFAOYSA-L
MW909.29 g/mol
LogP9.89
Rot. Bonds10

About 8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride

8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 174145453) has the molecular formula C55H70Cl2OZr and a molecular weight of 909.29 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID174145453
Molecular FormulaC55H70Cl2OZr
Molecular Weight909.29 g/mol
Exact Mass906.39
IUPAC Name8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1[cH-]c2cc3c(c(-c4ccc(C(C)(C)C)cc4)c2c1CCCCCCOC(C)(C)C)CCC3.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C33H45O.C22H25.2ClH.Zr/c1-23-21-26-22-25-13-12-15-29(25)30(24-16-18-27(19-17-24)32(2,3)4)31(26)28(23)14-10-8-9-11-20-34-33(5,6)7;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;/h16-19,21-22H,8-15,20H2,1-7H3;6-15H,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCKGYLRKDWTYHAX-UHFFFAOYSA-L
XLogP9.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.29
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride (CID 174145453) is 8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1[cH-]c2cc3c(c(-c4ccc(C(C)(C)C)cc4)c2c1CCCCCCOC(C)(C)C)CCC3.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is CKGYLRKDWTYHAX-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H45O.C22H25.2ClH.Zr/c1-23-21-26-22-25-13-12-15-29(25)30(24-16-18-27(19-17-24)32(2,3)4)31(26)28(23)14-10-8-9-11-20-34-33(5,6)7;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;/h16-19,21-22H,8-15,20H2,1-7H3;6-15H,1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride?
8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 909.29 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 174145453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).